Information card for entry 4501013

Structure parameters

• Formula: C21 H20 Cl N O2 S
• Calculated formula: C21 H20 Cl N O2 S
• SMILES: C(=O)(N)c1c(cccc1)Cl.S(=O)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Unzipping the Dimer in Primary Amides by Cocrystallization with Sulfoxides
• Authors of publication: Eccles, Kevin S.; Elcoate, Curtis J.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4433
• a: 18.822 ± 0.003 Å
• b: 19.735 ± 0.003 Å
• c: 5.1366 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1908 ± 0.5 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No